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{
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{
"id": "mp-1398557",
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"structure_string": "Li2 Ag2 F6\n1.0\n-5.425231 0.000000 0.000000\n2.566026 4.825665 0.000000\n-0.412523 -2.661888 -5.028270\nLi Ag F\n2 2 6\ndirect\n0.374957 0.651358 0.064117 Li\n0.625043 0.348642 0.935883 Li\n0.161723 0.845991 0.458303 Ag\n0.838277 0.154009 0.541697 Ag\n0.061645 0.257272 0.247720 F\n0.591511 0.069831 0.795515 F\n0.297153 0.482109 0.761889 F\n0.702847 0.517891 0.238111 F\n0.408489 0.930169 0.204485 F\n0.938355 0.742728 0.752280 F\n",
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{
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"structure_string": "Lu6 Al6 O18\n1.0\n3.229392 -5.618361 0.000000\n3.229392 5.618361 0.000000\n0.000000 0.000000 10.246096\nLu Al O\n6 6 18\ndirect\n0.831430 0.168570 0.500000 Lu\n0.831430 0.168570 0.000000 Lu\n0.168570 0.831430 0.500000 Lu\n0.168570 0.831430 0.000000 Lu\n0.500000 0.500000 0.000000 Lu\n0.500000 0.500000 0.500000 Lu\n0.556244 0.834321 0.250000 Al\n0.165679 0.443756 0.750000 Al\n0.834321 0.556244 0.250000 Al\n0.443756 0.165679 0.750000 Al\n0.881716 0.881716 0.750000 Al\n0.118284 0.118284 0.250000 Al\n0.892773 0.162665 0.750000 O\n0.837335 0.107226 0.250000 O\n0.479397 0.833639 0.085989 O\n0.479397 0.833639 0.414011 O\n0.166361 0.520603 0.585989 O\n0.166361 0.520603 0.914011 O\n0.833639 0.479397 0.085989 O\n0.833639 0.479397 0.414011 O\n0.520603 0.166361 0.585989 O\n0.520603 0.166361 0.914011 O\n0.107227 0.837335 0.250000 O\n0.162665 0.892774 0.750000 O\n0.441963 0.441963 0.750000 O\n0.814525 0.814525 0.581027 O\n0.814525 0.814525 0.918973 O\n0.185475 0.185475 0.081027 O\n0.185475 0.185475 0.418973 O\n0.558037 0.558037 0.250000 O\n",
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"volume": 371.8080788698567,
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"formula_full": "Lu6 Al6 O18",
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"updated_at": "2021-11-28T01:35:44.559000Z",
"spacegroup": 63
},
{
"id": "mp-1176440",
"created_at": "2022-09-04T14:42:21.597503Z",
"structure_string": "Mn2 Cu2 O6\n1.0\n-5.032592 0.000015 0.000027\n2.516309 -4.358331 -0.000013\n-2.516326 1.452780 4.580969\nMn Cu O\n2 2 6\ndirect\n0.844707 0.155293 0.465879 Mn\n0.155304 0.844695 0.534086 Mn\n0.642955 0.357039 0.071126 Cu\n0.357046 0.642953 0.928862 Cu\n0.948063 0.441644 0.262027 O\n0.441614 0.231589 0.737988 O\n0.768411 0.948014 0.737988 O\n0.231554 0.051939 0.262027 O\n0.558357 0.768447 0.262028 O\n0.051987 0.558387 0.737989 O\n",
"nsites": 10,
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"chemical_system": "Cu-Mn-O",
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"density_atomic": 0.09952512354263196,
"volume": 100.47714229378938,
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"formula_full": "Mn2 Cu2 O6",
"formula_reduced": "MnCuO3",
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"energy": -70.47822522,
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"spacegroup": 148
},
{
"id": "mp-572987",
"created_at": "2022-09-04T14:42:21.700498Z",
"structure_string": "Ni16 Se16 O48\n1.0\n4.973223 7.866997 0.000000\n-4.973223 7.866997 0.000000\n0.000000 5.259562 13.970958\nNi Se O\n16 16 48\ndirect\n0.046773 0.814715 0.533926 Ni\n0.589991 0.877665 0.582954 Ni\n0.682867 0.868431 0.241820 Ni\n0.624106 0.895997 0.910338 Ni\n0.317133 0.131570 0.758180 Ni\n0.895997 0.624106 0.410338 Ni\n0.868431 0.682867 0.741820 Ni\n0.122335 0.410009 0.917046 Ni\n0.185285 0.953227 0.966074 Ni\n0.410009 0.122335 0.417046 Ni\n0.104003 0.375894 0.589662 Ni\n0.953227 0.185285 0.466074 Ni\n0.375894 0.104003 0.089662 Ni\n0.131569 0.317133 0.258180 Ni\n0.877665 0.589991 0.082954 Ni\n0.814715 0.046773 0.033926 Ni\n0.799125 0.030888 0.364037 Se\n0.294729 0.933374 0.350548 Se\n0.705271 0.066626 0.649452 Se\n0.244124 0.508918 0.396537 Se\n0.200875 0.969112 0.635963 Se\n0.969112 0.200875 0.135963 Se\n0.066626 0.705271 0.149452 Se\n0.477959 0.712538 0.818534 Se\n0.755876 0.491082 0.603463 Se\n0.287462 0.522041 0.681466 Se\n0.030888 0.799125 0.864037 Se\n0.933374 0.294729 0.850548 Se\n0.712538 0.477959 0.318534 Se\n0.508918 0.244124 0.896537 Se\n0.491082 0.755876 0.103463 Se\n0.522041 0.287462 0.181466 Se\n0.936407 0.482687 0.846469 O\n0.284264 0.487051 0.801060 O\n0.191605 0.135460 0.380951 O\n0.674865 0.704947 0.023641 O\n0.704947 0.674865 0.523641 O\n0.877494 0.502405 0.668003 O\n0.634230 0.028915 0.454910 O\n0.391203 0.923795 0.018259 O\n0.135460 0.191605 0.880951 O\n0.608797 0.076205 0.981741 O\n0.325135 0.295053 0.976359 O\n0.497595 0.122506 0.831997 O\n0.147592 0.145912 0.175200 O\n0.971085 0.365770 0.045090 O\n0.361039 0.246003 0.176268 O\n0.043717 0.016119 0.578835 O\n0.923795 0.391203 0.518259 O\n0.900288 0.323828 0.333671 O\n0.028915 0.634230 0.954910 O\n0.512949 0.715736 0.698940 O\n0.487051 0.284264 0.301060 O\n0.122506 0.497595 0.331997 O\n0.365770 0.971085 0.545090 O\n0.099712 0.676172 0.666329 O\n0.956283 0.983881 0.421165 O\n0.715736 0.512949 0.198940 O\n0.638961 0.753997 0.823732 O\n0.517313 0.063593 0.653531 O\n0.726139 0.205447 0.547295 O\n0.323828 0.900288 0.833671 O\n0.076205 0.608797 0.481741 O\n0.794553 0.273861 0.952705 O\n0.676172 0.099712 0.166329 O\n0.854088 0.852408 0.324800 O\n0.753997 0.638961 0.323732 O\n0.145912 0.147592 0.675200 O\n0.852408 0.854088 0.824800 O\n0.246003 0.361039 0.676268 O\n0.482687 0.936407 0.346469 O\n0.808395 0.864540 0.619049 O\n0.983881 0.956283 0.921165 O\n0.502405 0.877494 0.168003 O\n0.864540 0.808395 0.119049 O\n0.205447 0.726139 0.047295 O\n0.295053 0.325135 0.476359 O\n0.016119 0.043717 0.078835 O\n0.063593 0.517313 0.153531 O\n0.273861 0.794553 0.452705 O\n",
"nsites": 80,
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"elements": [
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"O"
],
"chemical_system": "Ni-O-Se",
"density": 4.511954129829118,
"density_atomic": 0.0731790700481014,
"volume": 1093.2087541890753,
"volume_molar": 8.229321247238564,
"formula_full": "Ni16 Se16 O48",
"formula_reduced": "NiSeO3",
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"energy": -481.0501435700001,
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"spacegroup": 15
},
{
"id": "mp-685272",
"created_at": "2022-09-04T14:42:21.721296Z",
"structure_string": "In16 Sn16 Br48\n1.0\n-12.059662 0.000000 0.000000\n1.060643 12.181891 0.000000\n-0.005956 -0.121744 -18.035967\nIn Sn Br\n16 16 48\ndirect\n0.501187 0.501381 0.001422 In\n0.220047 0.401062 0.749982 In\n0.002905 0.005076 0.500099 In\n0.940804 0.443428 0.913152 In\n0.900646 0.720606 0.748144 In\n0.724527 0.893541 0.255298 In\n0.607739 0.770405 0.752891 In\n0.559609 0.057742 0.581294 In\n0.508512 0.499407 0.499159 In\n0.444542 0.940422 0.083703 In\n0.395576 0.228056 0.252114 In\n0.275346 0.109895 0.753694 In\n0.099851 0.277940 0.249488 In\n0.054916 0.556657 0.414031 In\n0.001273 0.000641 0.001044 In\n0.776343 0.600565 0.251387 In\n0.228431 0.279754 0.511429 Sn\n0.226039 0.277429 0.002061 Sn\n0.270448 0.773601 0.890049 Sn\n0.905351 0.422508 0.594855 Sn\n0.899436 0.085458 0.757149 Sn\n0.777741 0.762883 0.499319 Sn\n0.739733 0.250686 0.391396 Sn\n0.590044 0.402285 0.749168 Sn\n0.585477 0.093330 0.904972 Sn\n0.415395 0.905702 0.406547 Sn\n0.407685 0.593576 0.253490 Sn\n0.266532 0.769792 0.610878 Sn\n0.114052 0.921958 0.251699 Sn\n0.078898 0.592015 0.094239 Sn\n0.731268 0.228725 0.111865 Sn\n0.771273 0.717786 0.007807 Sn\n0.494892 0.777069 0.925953 Br\n0.438451 0.558701 0.749278 Br\n0.222227 0.477465 0.933025 Br\n0.214860 0.486314 0.565487 Br\n0.128403 0.628034 0.748979 Br\n0.066558 0.198691 0.867670 Br\n0.074458 0.212594 0.626014 Br\n0.022932 0.278019 0.432972 Br\n0.980639 0.719368 0.933266 Br\n0.942073 0.058782 0.254036 Br\n0.884868 0.376547 0.742565 Br\n0.790786 0.951811 0.868228 Br\n0.792925 0.932151 0.629582 Br\n0.749161 0.252140 0.935886 Br\n0.756213 0.247996 0.562349 Br\n0.718430 0.990295 0.431441 Br\n0.733128 0.008552 0.070970 Br\n0.712973 0.551042 0.631208 Br\n0.700688 0.566411 0.868981 Br\n0.637837 0.135575 0.248794 Br\n0.617527 0.117832 0.754897 Br\n0.567702 0.705397 0.131515 Br\n0.551623 0.709546 0.368705 Br\n0.493712 0.771612 0.571536 Br\n0.512052 0.229323 0.425382 Br\n0.436856 0.295150 0.634799 Br\n0.443276 0.282404 0.870827 Br\n0.383831 0.880463 0.255812 Br\n0.364726 0.865052 0.748493 Br\n0.285911 0.432293 0.127033 Br\n0.300819 0.439110 0.363877 Br\n0.276216 0.993364 0.928636 Br\n0.269506 0.990527 0.570812 Br\n0.247949 0.749034 0.435552 Br\n0.248701 0.745780 0.062739 Br\n0.203847 0.055387 0.137603 Br\n0.214077 0.051678 0.369244 Br\n0.116274 0.619260 0.242107 Br\n0.058809 0.937776 0.750454 Br\n0.016845 0.279182 0.065828 Br\n0.980340 0.718476 0.566617 Br\n0.932307 0.782323 0.126593 Br\n0.919863 0.790167 0.375142 Br\n0.869367 0.368903 0.251564 Br\n0.769594 0.497244 0.431332 Br\n0.786326 0.513083 0.066402 Br\n0.562535 0.440586 0.247465 Br\n0.505083 0.225930 0.072167 Br\n",
"nsites": 80,
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],
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"formula_full": "In16 Sn16 Br48",
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{
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"structure_string": "Rb2 Sn2 Cl6\n1.0\n6.752697 -3.995853 0.000000\n6.752697 3.995853 0.000000\n4.388184 0.000000 6.504583\nRb Sn Cl\n2 2 6\ndirect\n0.272221 0.272221 0.272221 Rb\n0.772221 0.772221 0.772221 Rb\n0.000523 0.000523 0.000523 Sn\n0.500523 0.500523 0.500523 Sn\n0.849120 0.219894 0.686743 Cl\n0.686743 0.849120 0.219894 Cl\n0.219894 0.686743 0.849120 Cl\n0.349120 0.186743 0.719894 Cl\n0.186743 0.719894 0.349120 Cl\n0.719894 0.349120 0.186743 Cl\n",
"nsites": 10,
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"formula_full": "Rb2 Sn2 Cl6",
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{
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"structure_string": "Nd3 Pb1 N1\n1.0\n5.898391 0.000000 0.000000\n0.000000 5.898391 0.000000\n0.000000 0.000000 5.898391\nNd Pb N\n3 1 1\ndirect\n0.500000 0.000000 0.500000 Nd\n0.000000 0.500000 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n0.500000 0.500000 0.500000 Pb\n0.000000 0.000000 0.000000 N\n",
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"formula_full": "Nd3 Pb1 N1",
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{
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"structure_string": "Ni2 P2 S6\n1.0\n5.042021 2.909775 0.000000\n-5.042021 2.909775 0.000000\n0.000000 1.926332 6.621430\nNi P S\n2 2 6\ndirect\n0.666868 0.333132 0.000000 Ni\n0.333132 0.666868 0.000000 Ni\n0.944786 0.944786 0.164881 P\n0.055214 0.055214 0.835119 P\n0.923709 0.577952 0.229231 S\n0.422048 0.076291 0.770769 S\n0.730479 0.730479 0.770654 S\n0.269521 0.269521 0.229346 S\n0.577952 0.923709 0.229231 S\n0.076291 0.422048 0.770769 S\n",
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{
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}